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Cluster-pi Interactions Cause Size-Selective Reactivity of Cationic Silver Clusters with Acetylene: The Distinctive Ag-7(+)[C2H2] 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 卷号: 123, 期号: 32, 页码: 6921-6926
作者:  Yang, Mengzhou;  Wu, Haiming;  Huang, Benben;  Luo, Zhixun
收藏  |  浏览/下载:48/0  |  提交时间:2019/09/30
The role of hydroxymethanesulfonic acid in the initial stage of new particle formation 期刊论文
ATMOSPHERIC ENVIRONMENT, 2018, 卷号: 189, 页码: 244-251
作者:  Li, Hao;  Zhang, Xiuhui;  Zhong, Jie;  Liu, Ling;  Zhang, Haijie
收藏  |  浏览/下载:60/0  |  提交时间:2019/04/09
Mechanistic insights into the iridium catalysed hydrogenation of ethyl acetate to ethanol: a DFT study 期刊论文
DALTON TRANSACTIONS, 2018, 卷号: 47, 期号: 30, 页码: 10172-10178
作者:  Yan, Xiuli;  Yang, Xinzheng
收藏  |  浏览/下载:14/0  |  提交时间:2019/04/09
Structure effect on transition mechanism of UV-visible absorption spectrum in polyimides: A density functional theory study 期刊论文
POLYMER, 2018, 卷号: 148, 页码: 356-369
作者:  Ma, YP;  Hu, CC;  Guo, HX;  Fan, L;  Yang, SY
收藏  |  浏览/下载:22/0  |  提交时间:2019/04/08
Comparative computational study on C-C/C-N/C-Br bond formations in Rh(III)-catalyzed C-H functionalizations: Stepwise versus concerted mechanisms 期刊论文
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2018, 卷号: 864, 页码: 105-109
作者:  Hu, Lianrui;  Chen, Hui
收藏  |  浏览/下载:25/0  |  提交时间:2019/04/09
Mechanistic Insights into Iridium Catalyzed Disproportionation of Formic Acid to CO2 and Methanol: A DFT Study 期刊论文
ORGANOMETALLICS, 2018, 卷号: 37, 期号: 10, 页码: 1519-1525
作者:  Yan, Xiuli;  Yang, Xinzheng
收藏  |  浏览/下载:15/0  |  提交时间:2019/04/09
A DFT study on ring-opening polymerization of epsilon-caprolactone initiated by Mg and Al complexes 期刊论文
INORGANICA CHIMICA ACTA, 2018, 卷号: 477, 页码: 34-39
作者:  Li, PJ;  Xi, YX;  Li, LF;  Li, H;  Sun, WH
收藏  |  浏览/下载:20/0  |  提交时间:2019/04/08
Enhancement of photocatalytic decarboxylation on TiO2 by water-induced change in adsorption-mode 期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2018, 卷号: 224, 页码: 376-382
作者:  Zhang, Hongna;  Zhou, Peng;  Ji, Hongwei;  Ma, Wanhong;  Chen, Chuncheng
收藏  |  浏览/下载:49/0  |  提交时间:2018/04/10
Methylation Mediated Anharmonic Vibrational Signature of Nucleobases: A Case Study of Uracil and Thymine 期刊论文
CHEMISTRYSELECT, 2018, 卷号: 3, 期号: 16, 页码: 4374-4381
作者:  Wang, Guixiu;  Li, Fenghai;  Zhao, Juan;  Wu, Yifang;  Wang, Jianping
收藏  |  浏览/下载:12/0  |  提交时间:2019/04/09
Description of light-element magnetic systems via density functional theory plus U with an example system of fluorinated boron nitride: An efficient alternative to hybrid functional approach 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2018, 卷号: 146, 页码: 84-89
作者:  Li, Wanxue;  Xin, Xiaojun;  Wang, Hongyan;  Guo, Chunsheng;  Jiang, Hong
收藏  |  浏览/下载:43/0  |  提交时间:2019/04/09


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